N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

C9H18ClF3N2 — CID 107488929

IUPACN'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESCN(C)CCCN(CCCl)CC(F)(F)F
InChIInChI=1S/C9H18ClF3N2/c1-14(2)5-3-6-15(7-4-10)8-9(11,12)13/h3-8H2,1-2H3
InChIKeyIYXNTKCTJZQEJH-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.04
Rot. Bonds7

About N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine

N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (PubChem CID 107488929) has the molecular formula C9H18ClF3N2 and a molecular weight of 246.70 g/mol. Its IUPAC name is N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
PubChem CID107488929
Molecular FormulaC9H18ClF3N2
Molecular Weight246.70 g/mol
Exact Mass246.11
IUPAC NameN'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
SMILESCN(C)CCCN(CCCl)CC(F)(F)F
InChIInChI=1S/C9H18ClF3N2/c1-14(2)5-3-6-15(7-4-10)8-9(11,12)13/h3-8H2,1-2H3
InChIKeyIYXNTKCTJZQEJH-UHFFFAOYSA-N
XLogP2.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-N-(2-ethylsulfonylethyl)-2,2,2-trifluoroethanamine
CID 107488814
N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(3-methoxypropoxy)ethyl]ethanamine
CID 107489026
N'-(2-bromoethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 107488476
N-(2-chloroethyl)-2,2,2-trifluoro-N-(2-propan-2-yloxyethyl)ethanamine
CID 107488954
(E)-N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
CID 107897841
N-(2-chloroethyl)-3-phenoxy-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 107489214
ethane;4,4,4-trifluoro-N,N-dimethylbutan-1-amine
CID 166092761
N-(2-chloroethyl)-3-methyl-N-(2,2,2-trifluoroethyl)but-2-en-1-amine
CID 107901329
N-(2-chloroethyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 115518358
2-chloro-N,N-dimethylethanamine;3-chloro-N,N-dimethylpropan-1-amine;dihydrochloride
CID 19917203
N-(2-chloroethyl)-N-(cyclobutylmethyl)-2,2,2-trifluoroethanamine
CID 107489173
N',N'-bis(2-chloroethyl)-N,N-diethylpropane-1,3-diamine
CID 3022030

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The IUPAC name of N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine (CID 107488929) is N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The canonical SMILES for N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is CN(C)CCCN(CCCl)CC(F)(F)F.
What is the InChIKey of N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
The InChIKey is IYXNTKCTJZQEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClF3N2/c1-14(2)5-3-6-15(7-4-10)8-9(11,12)13/h3-8H2,1-2H3.
What are the key properties of N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine?
N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine has a molecular weight of 246.70 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloroethyl)-N,N-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine is sourced from PubChem (CID 107488929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).